(git:e7e05ae)
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#include "./base/base_uses.f90"
Go to the source code of this file.
Modules | |
module | xtb_types |
Definition of the xTB parameter types. | |
Functions/Subroutines | |
subroutine, public | xtb_types::allocate_xtb_atom_param (xtb_parameter) |
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subroutine, public | xtb_types::deallocate_xtb_atom_param (xtb_parameter) |
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subroutine, public | xtb_types::get_xtb_atom_param (xtb_parameter, symbol, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, hen, zeta, occupation, electronegativity, chmax) |
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subroutine, public | xtb_types::set_xtb_atom_param (xtb_parameter, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, hen, zeta, electronegativity, occupation, chmax) |
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subroutine, public | xtb_types::write_xtb_atom_param (xtb_parameter, subsys_section) |
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